element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 09:35:25 -96.748014 24.190652 BFGS: 1 09:35:26 -107.263306 20.214599 BFGS: 2 09:35:26 -116.803219 19.459694 BFGS: 3 09:35:26 -126.728345 16.014178 BFGS: 4 09:35:26 -135.850995 13.054804 BFGS: 5 09:35:26 -141.897009 12.568536 BFGS: 6 09:35:26 -147.444588 7.517777 BFGS: 7 09:35:26 -151.277302 6.801989 BFGS: 8 09:35:26 -154.200686 5.158772 BFGS: 9 09:35:26 -155.951291 3.064145 BFGS: 10 09:35:26 -157.022802 2.467770 BFGS: 11 09:35:26 -157.544147 3.456187 BFGS: 12 09:35:26 -157.868518 3.854964 BFGS: 13 09:35:26 -158.194587 4.070707 BFGS: 14 09:35:27 -158.534932 4.239930 BFGS: 15 09:35:27 -158.885164 4.379486 BFGS: 16 09:35:27 -159.243838 4.512446 BFGS: 17 09:35:27 -159.606821 4.641685 BFGS: 18 09:35:27 -159.971482 4.772802 BFGS: 19 09:35:27 -160.336075 4.911164 BFGS: 20 09:35:27 -160.700835 5.051207 BFGS: 21 09:35:27 -161.066471 5.194982 BFGS: 22 09:35:27 -161.433406 5.338230 BFGS: 23 09:35:27 -161.801268 5.480594 BFGS: 24 09:35:27 -162.169854 5.622071 BFGS: 25 09:35:27 -162.539300 5.762099 BFGS: 26 09:35:27 -162.909737 5.900173 BFGS: 27 09:35:27 -163.281365 6.036891 BFGS: 28 09:35:27 -163.654609 6.170063 BFGS: 29 09:35:27 -164.029503 6.302663 BFGS: 30 09:35:27 -164.406917 6.430836 BFGS: 31 09:35:27 -164.786207 6.559637 BFGS: 32 09:35:27 -165.167688 6.682262 BFGS: 33 09:35:27 -165.551912 6.803000 BFGS: 34 09:35:27 -165.939117 6.920433 BFGS: 35 09:35:27 -166.329609 7.035768 BFGS: 36 09:35:27 -166.723923 7.149122 BFGS: 37 09:35:27 -167.122695 7.260905 BFGS: 38 09:35:28 -167.526692 7.372210 BFGS: 39 09:35:28 -167.937111 7.481993 BFGS: 40 09:35:28 -168.354490 7.591693 BFGS: 41 09:35:28 -168.779876 7.701908 BFGS: 42 09:35:28 -169.214463 7.816936 BFGS: 43 09:35:28 -169.659280 7.929458 BFGS: 44 09:35:28 -170.115943 8.048834 BFGS: 45 09:35:28 -170.585855 8.166078 BFGS: 46 09:35:28 -171.071403 8.289532 BFGS: 47 09:35:28 -171.574357 8.416352 BFGS: 48 09:35:28 -172.097127 8.544638 BFGS: 49 09:35:28 -172.643025 8.681962 BFGS: 50 09:35:28 -173.217133 8.854656 BFGS: 51 09:35:28 -173.824591 9.002065 BFGS: 52 09:35:29 -174.473338 9.155651 BFGS: 53 09:35:29 -175.174178 9.314750 BFGS: 54 09:35:29 -175.944706 9.486042 BFGS: 55 09:35:29 -176.811324 9.671193 BFGS: 56 09:35:29 -177.816141 9.871128 BFGS: 57 09:35:29 -179.020256 10.090861 BFGS: 58 09:35:29 -180.510490 10.328539 BFGS: 59 09:35:29 -182.399808 10.587882 BFGS: 60 09:35:29 -184.820052 10.852885 BFGS: 61 09:35:29 -187.867790 11.064348 BFGS: 62 09:35:29 -191.235093 10.961675 BFGS: 63 09:35:30 -193.056612 10.575175 BFGS: 64 09:35:30 -193.981940 10.475444 BFGS: 65 09:35:30 -194.807551 10.464855 BFGS: 66 09:35:30 -195.612637 10.482089 BFGS: 67 09:35:30 -196.414009 10.510698 BFGS: 68 09:35:30 -197.215537 10.524204 BFGS: 69 09:35:30 -198.012620 10.500893 BFGS: 70 09:35:30 -198.786144 10.411544 BFGS: 71 09:35:30 -199.638582 10.583855 BFGS: 72 09:35:30 -200.497544 10.956665 BFGS: 73 09:35:30 -201.368458 11.003975 BFGS: 74 09:35:31 -202.131008 10.683792 BFGS: 75 09:35:31 -203.073233 10.898872 BFGS: 76 09:35:31 -204.017646 11.062186 BFGS: 77 09:35:31 -205.034103 11.304938 BFGS: 78 09:35:31 -206.083097 11.534661 BFGS: 79 09:35:31 -207.200548 11.814725 BFGS: 80 09:35:31 -208.374119 12.107128 BFGS: 81 09:35:31 -209.625373 12.432348 BFGS: 82 09:35:31 -210.957415 12.771491 BFGS: 83 09:35:31 -212.388104 13.135271 BFGS: 84 09:35:32 -213.928289 13.514688 BFGS: 85 09:35:32 -215.594794 13.905916 BFGS: 86 09:35:32 -217.403535 14.295597 BFGS: 87 09:35:32 -219.370433 14.662988 BFGS: 88 09:35:32 -221.499150 14.965197 BFGS: 89 09:35:32 -223.725313 15.119757 BFGS: 90 09:35:32 -225.891723 14.975625 BFGS: 91 09:35:32 -227.652472 14.439392 BFGS: 92 09:35:32 -228.776224 13.699775 BFGS: 93 09:35:32 -229.570987 13.252243 BFGS: 94 09:35:32 -230.313883 13.023138 BFGS: 95 09:35:33 -231.062976 12.891939 BFGS: 96 09:35:33 -231.826976 12.798601 BFGS: 97 09:35:33 -232.606430 12.724180 BFGS: 98 09:35:33 -233.400130 12.651206 BFGS: 99 09:35:33 -234.208265 12.580992 BFGS: 100 09:35:33 -235.030080 12.499849 BFGS: 101 09:35:33 -235.867749 12.443131 BFGS: 102 09:35:33 -236.718683 12.611634 BFGS: 103 09:35:33 -237.585261 12.786283 BFGS: 104 09:35:33 -238.466085 12.962627 BFGS: 105 09:35:33 -239.356430 13.146742 BFGS: 106 09:35:33 -240.244877 13.341981 BFGS: 107 09:35:33 -241.126005 13.541551 BFGS: 108 09:35:34 -242.005675 13.752399 BFGS: 109 09:35:34 -242.880657 13.969979 BFGS: 110 09:35:34 -243.751045 14.183645 BFGS: 111 09:35:34 -244.619674 14.402043 BFGS: 112 09:35:34 -245.489898 14.622146 BFGS: 113 09:35:34 -246.364583 14.843762 BFGS: 114 09:35:34 -247.252444 15.072699 BFGS: 115 09:35:34 -248.161274 15.301609 BFGS: 116 09:35:34 -249.097749 15.537977 BFGS: 117 09:35:34 -250.076337 15.780934 BFGS: 118 09:35:34 -251.105490 16.029439 BFGS: 119 09:35:34 -252.202075 16.287932 BFGS: 120 09:35:35 -253.380835 16.562216 BFGS: 121 09:35:35 -254.663342 16.855852 BFGS: 122 09:35:35 -256.068224 17.161048 BFGS: 123 09:35:35 -257.626715 17.496957 BFGS: 124 09:35:35 -259.377432 17.863360 BFGS: 125 09:35:35 -261.346546 18.258450 BFGS: 126 09:35:35 -263.437126 18.672065 BFGS: 127 09:35:35 -265.665167 19.110274 BFGS: 128 09:35:35 -268.049765 19.555999 BFGS: 129 09:35:35 -270.613907 20.017098 BFGS: 130 09:35:35 -273.379591 20.477282 BFGS: 131 09:35:36 -276.371764 20.926889 BFGS: 132 09:35:36 -279.602648 21.319178 BFGS: 133 09:35:36 -283.045664 21.577992 BFGS: 134 09:35:36 -286.448724 21.560892 BFGS: 135 09:35:36 -289.262772 21.352479 BFGS: 136 09:35:36 -291.646385 21.162548 BFGS: 137 09:35:36 -293.784974 21.026306 BFGS: 138 09:35:36 -295.804809 20.909253 BFGS: 139 09:35:36 -297.811633 20.791899 BFGS: 140 09:35:36 -299.841021 20.670211 BFGS: 141 09:35:37 -301.902816 20.544041 BFGS: 142 09:35:37 -303.993005 20.409101 BFGS: 143 09:35:37 -306.095437 20.243967 BFGS: 144 09:35:37 -308.187831 20.022823 BFGS: 145 09:35:37 -310.208285 19.750823 BFGS: 146 09:35:37 -311.980586 19.370537 BFGS: 147 09:35:37 -313.687314 18.997666 BFGS: 148 09:35:37 -315.474142 18.595814 BFGS: 149 09:35:37 -317.293079 18.177032 BFGS: 150 09:35:37 -319.100127 17.728168 BFGS: 151 09:35:38 -320.910247 17.246899 BFGS: 152 09:35:38 -322.728853 18.077473 BFGS: 153 09:35:38 -324.504586 18.828755 BFGS: 154 09:35:38 -326.236946 19.181037 BFGS: 155 09:35:38 -327.958221 19.323452 BFGS: 156 09:35:38 -329.861430 19.930383 BFGS: 157 09:35:38 -331.843666 20.518645 BFGS: 158 09:35:38 -333.897128 21.164071 BFGS: 159 09:35:38 -335.997518 21.881505 BFGS: 160 09:35:38 -338.121954 22.625862 BFGS: 161 09:35:39 -340.229153 23.408059 BFGS: 162 09:35:39 -342.271999 24.044545 BFGS: 163 09:35:39 -344.255234 24.851460 BFGS: 164 09:35:39 -346.123972 25.723590 BFGS: 165 09:35:39 -347.927322 26.478222 BFGS: 166 09:35:39 -349.667599 27.565771 BFGS: 167 09:35:39 -351.387792 28.372012 BFGS: 168 09:35:39 -353.115362 29.205924 BFGS: 169 09:35:39 -354.869719 29.982938 BFGS: 170 09:35:40 -356.654518 30.759708 BFGS: 171 09:35:40 -358.459414 31.541526 BFGS: 172 09:35:40 -360.221479 32.354076 BFGS: 173 09:35:40 -361.946165 33.129871 BFGS: 174 09:35:40 -363.552584 33.874285 BFGS: 175 09:35:40 -365.144589 34.613712 BFGS: 176 09:35:40 -366.588158 35.095714 BFGS: 177 09:35:40 -368.141089 35.593364 BFGS: 178 09:35:40 -369.620715 35.868024 BFGS: 179 09:35:41 -371.201494 36.134063 BFGS: 180 09:35:41 -372.756054 36.270794 BFGS: 181 09:35:41 -374.390014 36.386806 BFGS: 182 09:35:41 -376.025895 36.427824 BFGS: 183 09:35:41 -377.754982 36.450656 BFGS: 184 09:35:41 -379.509636 36.396546 BFGS: 185 09:35:41 -381.262802 36.348320 BFGS: 186 09:35:41 -383.003781 36.202365 BFGS: 187 09:35:42 -384.744107 36.092079 BFGS: 188 09:35:42 -386.478698 35.842920 BFGS: 189 09:35:42 -388.231011 35.681162 BFGS: 190 09:35:42 -389.994239 35.316323 BFGS: 191 09:35:42 -391.796376 35.081095 BFGS: 192 09:35:42 -393.629337 34.638132 BFGS: 193 09:35:42 -395.527570 34.277995 BFGS: 194 09:35:42 -397.483243 33.767937 BFGS: 195 09:35:43 -399.514707 33.272299 BFGS: 196 09:35:43 -401.613651 32.660800 BFGS: 197 09:35:43 -403.790511 32.034691 BFGS: 198 09:35:43 -405.998349 31.337582 BFGS: 199 09:35:43 -408.103835 30.685682 BFGS: 200 09:35:43 -410.157825 30.046117 BFGS: 201 09:35:43 -412.156042 29.462909 BFGS: 202 09:35:44 -414.139605 28.915069 BFGS: 203 09:35:44 -416.103290 28.385091 BFGS: 204 09:35:44 -418.071127 27.879917 BFGS: 205 09:35:44 -419.995767 27.380376 BFGS: 206 09:35:44 -421.873118 26.995191 BFGS: 207 09:35:44 -423.805726 26.390250 BFGS: 208 09:35:44 -425.884150 25.596992 BFGS: 209 09:35:45 -428.055763 24.674582 BFGS: 210 09:35:45 -430.277840 23.873015 BFGS: 211 09:35:45 -432.539956 23.776401 BFGS: 212 09:35:45 -434.797912 23.399400 BFGS: 213 09:35:45 -437.127470 23.675962 BFGS: 214 09:35:45 -439.228538 25.678311 BFGS: 215 09:35:46 -441.619402 27.274168 BFGS: 216 09:35:46 -443.773315 30.209483 BFGS: 217 09:35:46 -446.330017 31.829223 BFGS: 218 09:35:46 -448.902495 34.513879 BFGS: 219 09:35:46 -451.801920 36.365995 BFGS: 220 09:35:46 -454.443823 38.554863 BFGS: 221 09:35:47 -457.060013 40.254790 BFGS: 222 09:35:47 -459.584446 42.040114 BFGS: 223 09:35:47 -462.173406 43.431330 BFGS: 224 09:35:47 -464.769435 44.902826 BFGS: 225 09:35:47 -467.522221 45.996021 BFGS: 226 09:35:47 -470.304304 47.560058 BFGS: 227 09:35:47 -473.312005 48.916805 BFGS: 228 09:35:47 -476.388283 50.320063 BFGS: 229 09:35:48 -479.792890 51.125131 BFGS: 230 09:35:48 -483.192111 51.943614 BFGS: 231 09:35:48 -486.786204 52.133948 BFGS: 232 09:35:48 -490.285346 52.302402 BFGS: 233 09:35:48 -493.669128 52.328451 BFGS: 234 09:35:48 -496.892977 52.357323 BFGS: 235 09:35:48 -500.023879 52.249421 BFGS: 236 09:35:48 -503.051694 52.101623 BFGS: 237 09:35:48 -506.027376 51.823799 BFGS: 238 09:35:48 -508.922211 51.534982 BFGS: 239 09:35:48 -511.883156 50.915665 BFGS: 240 09:35:48 -515.014198 49.926716 BFGS: 241 09:35:49 -518.496737 48.256388 BFGS: 242 09:35:49 -522.451807 45.985343 BFGS: 243 09:35:49 -527.051139 42.760705 BFGS: 244 09:35:49 -531.516515 39.640351 BFGS: 245 09:35:49 -535.951852 36.825003 BFGS: 246 09:35:49 -540.342493 34.218449 BFGS: 247 09:35:49 -544.693888 32.762512 BFGS: 248 09:35:49 -548.989153 33.232732 BFGS: 249 09:35:50 -553.212000 33.748131 BFGS: 250 09:35:50 -557.334403 34.148228 BFGS: 251 09:35:50 -561.344553 34.346739 BFGS: 252 09:35:50 -565.217198 34.183403 BFGS: 253 09:35:50 -568.963448 33.630169 BFGS: 254 09:35:50 -572.552401 32.463327 BFGS: 255 09:35:50 -576.034718 30.759148 BFGS: 256 09:35:50 -579.370341 28.138905 BFGS: 257 09:35:50 -582.735387 25.845143 BFGS: 258 09:35:50 -585.898233 23.353565 BFGS: 259 09:35:51 -589.117266 19.565590 BFGS: 260 09:35:51 -591.117664 20.321866 BFGS: 261 09:35:51 -593.716723 18.942061 BFGS: 262 09:35:51 -595.980149 19.101499 BFGS: 263 09:35:51 -598.827292 20.512362 BFGS: 264 09:35:51 -601.259167 21.337972 BFGS: 265 09:35:52 -603.499860 21.789313 BFGS: 266 09:35:52 -605.637937 21.911747 BFGS: 267 09:35:52 -607.507186 21.761023 BFGS: 268 09:35:52 -609.148203 21.392453 BFGS: 269 09:35:52 -610.634595 20.871933 BFGS: 270 09:35:52 -612.011208 20.199687 BFGS: 271 09:35:53 -613.291327 19.416508 BFGS: 272 09:35:53 -614.487115 18.513691 BFGS: 273 09:35:53 -615.592196 18.213667 BFGS: 274 09:35:53 -616.619862 18.365523 BFGS: 275 09:35:53 -617.559138 18.491489 BFGS: 276 09:35:53 -618.436843 18.481937 BFGS: 277 09:35:53 -619.241483 18.625345 BFGS: 278 09:35:54 -620.036831 18.483453 BFGS: 279 09:35:54 -620.780474 18.700889 BFGS: 280 09:35:54 -621.551601 18.503098 BFGS: 281 09:35:54 -622.309649 18.542223 BFGS: 282 09:35:55 -623.093948 18.386208 BFGS: 283 09:35:55 -623.887214 18.265461 BFGS: 284 09:35:55 -624.697676 18.062682 BFGS: 285 09:35:55 -625.516283 17.841679 BFGS: 286 09:35:55 -626.341151 17.585819 BFGS: 287 09:35:55 -627.166226 17.311177 BFGS: 288 09:35:56 -627.989454 17.020266 BFGS: 289 09:35:56 -628.805627 16.720141 BFGS: 290 09:35:56 -629.613877 16.415430 BFGS: 291 09:35:56 -630.411452 16.108128 BFGS: 292 09:35:56 -631.199082 15.807759 BFGS: 293 09:35:56 -631.975683 15.510305 BFGS: 294 09:35:56 -632.739629 15.217821 BFGS: 295 09:35:57 -633.493228 14.928935 BFGS: 296 09:35:57 -634.234924 14.648927 BFGS: 297 09:35:57 -634.965876 14.376071 BFGS: 298 09:35:57 -635.686873 14.186555 BFGS: 299 09:35:57 -636.396925 14.145663 BFGS: 300 09:35:58 -637.098119 14.108544 BFGS: 301 09:35:58 -637.793008 14.065197 BFGS: 302 09:35:58 -638.485545 14.014145 BFGS: 303 09:35:58 -639.178296 14.094333 BFGS: 304 09:35:58 -639.874852 14.183346 BFGS: 305 09:35:59 -640.584174 14.250342 BFGS: 306 09:35:59 -641.310455 14.279980 BFGS: 307 09:35:59 -642.064467 14.248231 BFGS: 308 09:35:59 -642.856753 14.135779 BFGS: 309 09:35:59 -643.705952 13.890036 BFGS: 310 09:36:00 -644.648193 13.412635 BFGS: 311 09:36:00 -645.534412 12.918312 BFGS: 312 09:36:00 -646.326068 13.223173 BFGS: 313 09:36:00 -647.081921 13.505781 BFGS: 314 09:36:00 -647.838019 13.703688 BFGS: 315 09:36:00 -648.590501 13.754857 BFGS: 316 09:36:00 -649.132361 13.704861 BFGS: 317 09:36:01 -649.594376 13.604976 BFGS: 318 09:36:01 -650.009899 13.485010 BFGS: 319 09:36:01 -650.389926 13.356161 BFGS: 320 09:36:01 -650.737676 13.231161 BFGS: 321 09:36:01 -651.056692 13.116587 BFGS: 322 09:36:01 -651.351540 13.020712 BFGS: 323 09:36:01 -651.626439 12.948220 BFGS: 324 09:36:01 -651.885546 12.900610 BFGS: 325 09:36:02 -652.133609 12.981753 BFGS: 326 09:36:02 -652.372700 13.532225 BFGS: 327 09:36:02 -652.605980 14.056248 BFGS: 328 09:36:02 -652.834861 14.558205 BFGS: 329 09:36:02 -653.059971 15.038851 BFGS: 330 09:36:02 -653.281953 15.500007 BFGS: 331 09:36:02 -653.501678 15.944735 BFGS: 332 09:36:03 -653.718331 16.375351 BFGS: 333 09:36:03 -653.931971 16.785453 BFGS: 334 09:36:03 -654.142367 17.179337 BFGS: 335 09:36:03 -654.349335 17.554473 BFGS: 336 09:36:03 -654.553013 17.909251 BFGS: 337 09:36:03 -654.752533 18.244394 BFGS: 338 09:36:03 -654.947537 18.558346 BFGS: 339 09:36:03 -655.137278 18.849636 BFGS: 340 09:36:04 -655.321034 19.111114 BFGS: 341 09:36:04 -655.498838 19.345109 BFGS: 342 09:36:04 -655.671334 19.543797 BFGS: 343 09:36:04 -655.840355 19.708076 BFGS: 344 09:36:04 -656.008678 19.839291 BFGS: 345 09:36:04 -656.178420 19.939766 BFGS: 346 09:36:04 -656.354451 20.012759 BFGS: 347 09:36:05 -656.534653 20.062638 BFGS: 348 09:36:05 -656.726637 20.089284 BFGS: 349 09:36:05 -656.926612 20.091844 BFGS: 350 09:36:05 -657.144531 20.072440 BFGS: 351 09:36:05 -657.376008 20.030339 BFGS: 352 09:36:05 -657.648399 19.975028 BFGS: 353 09:36:05 -657.935956 19.844356 BFGS: 354 09:36:05 -658.374474 19.877794 BFGS: 355 09:36:06 -658.797932 19.849656 BFGS: 356 09:36:06 -659.286549 19.751028 BFGS: 357 09:36:06 -659.858240 19.531781 BFGS: 358 09:36:06 -660.547637 19.123638 BFGS: 359 09:36:06 -661.271697 18.582412 BFGS: 360 09:36:06 -661.939881 18.020206 BFGS: 361 09:36:06 -662.574960 17.391033 BFGS: 362 09:36:07 -663.177269 16.601947 BFGS: 363 09:36:07 -663.805575 15.668972 BFGS: 364 09:36:07 -664.501010 14.514865 BFGS: 365 09:36:07 -665.293663 14.285151 BFGS: 366 09:36:07 -666.191007 15.608602 BFGS: 367 09:36:07 -667.037118 16.330435 BFGS: 368 09:36:07 -667.909104 16.821477 BFGS: 369 09:36:08 -668.722231 16.919808 BFGS: 370 09:36:08 -669.501962 16.902504 BFGS: 371 09:36:08 -670.252054 16.705351 BFGS: 372 09:36:08 -670.975558 16.436015 BFGS: 373 09:36:08 -671.691645 16.048788 BFGS: 374 09:36:08 -672.404369 15.576507 BFGS: 375 09:36:08 -673.128363 14.987818 BFGS: 376 09:36:09 -673.871761 14.327275 BFGS: 377 09:36:09 -674.648082 13.671044 BFGS: 378 09:36:09 -675.469450 12.828366 BFGS: 379 09:36:09 -676.354417 11.781983 BFGS: 380 09:36:09 -677.316779 10.716645 BFGS: 381 09:36:09 -678.367675 9.662525 BFGS: 382 09:36:09 -679.314206 8.760858 BFGS: 383 09:36:09 -680.129553 8.036456 BFGS: 384 09:36:10 -680.876179 7.523477 BFGS: 385 09:36:10 -681.587758 7.066514 BFGS: 386 09:36:10 -682.226033 7.754124 BFGS: 387 09:36:10 -682.673267 8.591398 BFGS: 388 09:36:10 -683.071670 8.567913 BFGS: 389 09:36:10 -683.494062 8.166550 BFGS: 390 09:36:10 -684.004244 7.783584 BFGS: 391 09:36:11 -684.681080 7.332693 BFGS: 392 09:36:11 -685.437753 6.329092 BFGS: 393 09:36:11 -686.023899 6.008593 BFGS: 394 09:36:11 -686.401474 5.883984 BFGS: 395 09:36:11 -686.707408 5.775934 BFGS: 396 09:36:11 -686.956366 5.651088 BFGS: 397 09:36:11 -687.162277 5.487349 BFGS: 398 09:36:12 -687.332305 5.295404 BFGS: 399 09:36:12 -687.476611 5.050779 BFGS: 400 09:36:12 -687.600791 4.728474 BFGS: 401 09:36:12 -687.716036 4.337061 BFGS: 402 09:36:12 -687.837631 4.150540 BFGS: 403 09:36:12 -687.994227 4.959816 BFGS: 404 09:36:12 -688.208487 5.452488 BFGS: 405 09:36:13 -688.454330 5.115003 BFGS: 406 09:36:13 -688.591109 3.504027 BFGS: 407 09:36:13 -688.623288 2.746724 BFGS: 408 09:36:13 -688.639181 2.429177 BFGS: 409 09:36:13 -688.648610 2.554972 BFGS: 410 09:36:13 -688.657870 2.847968 BFGS: 411 09:36:13 -688.661815 2.954459 BFGS: 412 09:36:14 -688.665250 3.164662 BFGS: 413 09:36:14 -688.666237 3.180174 BFGS: 414 09:36:14 -688.669392 3.252320 BFGS: 415 09:36:14 -688.672663 3.325068 BFGS: 416 09:36:14 -688.678164 3.394017 BFGS: 417 09:36:14 -688.686940 3.489112 BFGS: 418 09:36:14 -688.696679 3.540368 BFGS: 419 09:36:14 -688.703146 3.534592 BFGS: 420 09:36:14 -688.705321 3.483005 BFGS: 421 09:36:14 -688.705934 3.453707 BFGS: 422 09:36:15 -688.706227 3.433071 BFGS: 423 09:36:15 -688.706457 3.419717 BFGS: 424 09:36:15 -688.706673 3.407669 BFGS: 425 09:36:15 -688.707052 3.387169 BFGS: 426 09:36:15 -688.707681 3.364807 BFGS: 427 09:36:15 -688.710095 3.277522 BFGS: 428 09:36:15 -688.714492 3.191488 BFGS: 429 09:36:16 -688.734956 2.799637 BFGS: 430 09:36:16 -688.769053 2.553124 BFGS: 431 09:36:16 -688.862660 2.155759 BFGS: 432 09:36:16 -688.957397 1.392237 BFGS: 433 09:36:16 -689.024561 0.604054 BFGS: 434 09:36:16 -689.039951 0.355941 BFGS: 435 09:36:16 -689.042597 0.214626 BFGS: 436 09:36:17 -689.043276 0.197801 BFGS: 437 09:36:17 -689.043713 0.217610 BFGS: 438 09:36:17 -689.043972 0.240873 BFGS: 439 09:36:17 -689.044148 0.280153 BFGS: 440 09:36:17 -689.044209 0.287754 BFGS: 441 09:36:17 -689.044491 0.323165 BFGS: 442 09:36:17 -689.044764 0.336115 BFGS: 443 09:36:18 -689.045646 0.335270 BFGS: 444 09:36:18 -689.046754 0.281963 BFGS: 445 09:36:18 -689.047720 0.139741 BFGS: 446 09:36:18 -689.048019 0.033808 BFGS: 447 09:36:18 -689.048051 0.018819 BFGS: 448 09:36:18 -689.048052 0.018666 BFGS: 449 09:36:18 -689.048052 0.018762 BFGS: 450 09:36:19 -689.048052 0.018878 BFGS: 451 09:36:19 -689.048052 0.018875 BFGS: 452 09:36:19 -689.048053 0.018517 BFGS: 453 09:36:19 -689.048055 0.017388 BFGS: 454 09:36:19 -689.048059 0.015027 BFGS: 455 09:36:19 -689.048065 0.012719 BFGS: 456 09:36:19 -689.048069 0.007010 BFGS: 457 09:36:20 -689.048071 0.001917 BFGS: 458 09:36:20 -689.048071 0.000283 BFGS: 459 09:36:20 -689.048071 0.000028 BFGS: 460 09:36:20 -689.048071 0.000005 BFGS: 461 09:36:20 -689.048071 0.000002 BFGS: 462 09:36:20 -689.048071 0.000001 BFGS: 463 09:36:20 -689.048071 0.000000 BFGS: 464 09:36:20 -689.048071 0.000000 BFGS: 465 09:36:20 -689.048071 0.000000 BFGS: 466 09:36:21 -689.048071 0.000000 BFGS: 467 09:36:21 -689.048071 0.000000 BFGS: 468 09:36:21 -689.048071 0.000000 Minimization converged after 468 steps. Maximum force component: 6.800916011666206e-09 eV/Angstrom Maximum stress component: 5.030115458778837e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.77715797 0.95845306 0.74658312] [0.77715797 0.04154694 0.24658312] [0.27715797 0.45845306 0.74658312] [0.27715797 0.54154694 0.24658312] [0.64943411 0.90329927 0.54162878] [0.64943411 0.09670073 0.04162878] [0.14943411 0.40329927 0.54162878] [0.14943411 0.59670073 0.04162878] [0.32453842 0.19045911 0.8178897 ] [0.32453842 0.80954089 0.3178897 ] [0.82453842 0.69045911 0.8178897 ] [0.82453842 0.30954089 0.3178897 ] [0.81973426 0.83894268 0.12949963] [0.81973426 0.16105732 0.62949963] [0.31973426 0.33894268 0.12949963] [0.31973426 0.66105732 0.62949963] [0.15083734 0.04092115 0.54147016] [0.15083734 0.95907885 0.04147016] [0.65083734 0.54092115 0.54147016] [0.65083734 0.45907885 0.04147016] [0.34720068 0.82211091 0.83292998] [0.34720068 0.17788909 0.33292998] [0.84720068 0.32211091 0.83292998] [0.84720068 0.67788909 0.33292998]] cellpar = Cell([[3.2231287559668127, 3.3303979951967275e-18, -0.37067903916657774], [-3.035296140950285e-17, 4.5759287933705215, 1.1189855152765331e-17], [-4.0605808763669735, 1.4448128868803809e-18, 6.2358596231731775]]) forces = [[ 1.11735719e-09 -1.40342780e-09 1.57167465e-09] [ 1.11735719e-09 1.40342780e-09 1.57167465e-09] [ 1.11735719e-09 -1.40342780e-09 1.57167465e-09] [ 1.11735719e-09 1.40342780e-09 1.57167465e-09] [ 3.56375695e-09 -3.13875726e-09 2.44380850e-09] [ 3.56375695e-09 3.13875726e-09 2.44380850e-09] [ 3.56375695e-09 -3.13875726e-09 2.44380850e-09] [ 3.56375695e-09 3.13875726e-09 2.44380850e-09] [ 2.76052713e-09 1.07910475e-09 -4.37993349e-09] [ 2.76052713e-09 -1.07910475e-09 -4.37993349e-09] [ 2.76052713e-09 1.07910475e-09 -4.37993349e-09] [ 2.76052713e-09 -1.07910475e-09 -4.37993349e-09] [-2.38004655e-10 5.91136962e-10 4.61009713e-09] [-2.38004655e-10 -5.91136962e-10 4.61009713e-09] [-2.38004655e-10 5.91136962e-10 4.61009713e-09] [-2.38004655e-10 -5.91136962e-10 4.61009713e-09] [-4.77878835e-09 6.80091601e-09 -1.25943345e-09] [-4.77878835e-09 -6.80091601e-09 -1.25943345e-09] [-4.77878835e-09 6.80091601e-09 -1.25943345e-09] [-4.77878835e-09 -6.80091601e-09 -1.25943345e-09] [-2.42484606e-09 -8.59039440e-10 -2.98621781e-09] [-2.42484606e-09 8.59039440e-10 -2.98621781e-09] [-2.42484606e-09 -8.59039440e-10 -2.98621781e-09] [-2.42484606e-09 8.59039440e-10 -2.98621781e-09]] stress = [-5.03011546e-10 -2.55428595e-10 -8.55512717e-11 1.55674793e-27 3.99472777e-11 -1.28030760e-27] energy per atom = -28.71033630106623 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 09:36:23 -122.400904 27.194595 BFGS: 1 09:36:23 -134.245501 19.092394 BFGS: 2 09:36:24 -144.993401 16.499808 BFGS: 3 09:36:24 -152.122421 15.146730 BFGS: 4 09:36:24 -158.201459 13.167421 BFGS: 5 09:36:24 -163.056540 10.715820 BFGS: 6 09:36:24 -166.410447 5.983430 BFGS: 7 09:36:25 -169.051978 4.377954 BFGS: 8 09:36:25 -170.691369 3.809018 BFGS: 9 09:36:25 -171.778382 4.664169 BFGS: 10 09:36:25 -172.668383 5.283050 BFGS: 11 09:36:25 -173.514999 5.690864 BFGS: 12 09:36:25 -174.376980 6.116291 BFGS: 13 09:36:25 -175.181021 6.605250 BFGS: 14 09:36:26 -176.233136 6.967937 BFGS: 15 09:36:26 -177.549944 7.210338 BFGS: 16 09:36:26 -179.017679 7.395100 BFGS: 17 09:36:26 -180.673231 7.765265 BFGS: 18 09:36:26 -182.566029 8.225119 BFGS: 19 09:36:26 -184.762636 8.766590 BFGS: 20 09:36:26 -187.356839 9.405663 BFGS: 21 09:36:26 -190.476602 10.139832 BFGS: 22 09:36:26 -194.272249 10.935189 BFGS: 23 09:36:26 -198.790556 11.670042 BFGS: 24 09:36:26 -203.466108 11.950052 BFGS: 25 09:36:26 -206.722524 11.600884 BFGS: 26 09:36:27 -209.040600 11.348915 BFGS: 27 09:36:27 -211.291643 11.266689 BFGS: 28 09:36:27 -213.552981 11.189002 BFGS: 29 09:36:27 -216.023470 11.219111 BFGS: 30 09:36:27 -218.923252 12.636833 BFGS: 31 09:36:27 -222.314229 13.339529 BFGS: 32 09:36:27 -226.150295 12.887669 BFGS: 33 09:36:27 -230.396303 11.411973 BFGS: 34 09:36:27 -233.596128 11.198830 BFGS: 35 09:36:27 -235.740098 11.714788 BFGS: 36 09:36:27 -237.373689 12.072701 BFGS: 37 09:36:28 -238.777330 12.302936 BFGS: 38 09:36:28 -240.060772 12.438622 BFGS: 39 09:36:28 -241.273666 12.494545 BFGS: 40 09:36:28 -242.441905 12.497435 BFGS: 41 09:36:28 -243.577628 12.456507 BFGS: 42 09:36:28 -244.686217 12.390482 BFGS: 43 09:36:28 -245.775154 12.301058 BFGS: 44 09:36:28 -246.843327 12.200905 BFGS: 45 09:36:28 -247.899121 12.079973 BFGS: 46 09:36:28 -248.932852 11.959794 BFGS: 47 09:36:28 -249.959939 11.817437 BFGS: 48 09:36:29 -250.964390 11.677968 BFGS: 49 09:36:29 -251.961596 11.522235 BFGS: 50 09:36:29 -252.939451 11.368901 BFGS: 51 09:36:29 -253.906170 11.200844 BFGS: 52 09:36:29 -254.854664 11.030696 BFGS: 53 09:36:29 -255.792126 10.852013 BFGS: 54 09:36:29 -256.713170 10.667320 BFGS: 55 09:36:29 -257.623629 10.474755 BFGS: 56 09:36:29 -258.518255 10.281732 BFGS: 57 09:36:29 -259.402801 10.085998 BFGS: 58 09:36:30 -260.273153 9.888279 BFGS: 59 09:36:30 -261.135594 9.681309 BFGS: 60 09:36:30 -261.986532 9.474088 BFGS: 61 09:36:30 -262.835442 9.261071 BFGS: 62 09:36:30 -263.675119 9.055441 BFGS: 63 09:36:30 -264.516694 8.848312 BFGS: 64 09:36:30 -265.351140 8.641600 BFGS: 65 09:36:30 -266.192418 8.437417 BFGS: 66 09:36:30 -267.028301 8.245488 BFGS: 67 09:36:30 -267.868907 8.051364 BFGS: 68 09:36:31 -268.710933 7.854394 BFGS: 69 09:36:31 -269.551393 7.650984 BFGS: 70 09:36:31 -270.392079 7.449224 BFGS: 71 09:36:31 -271.232594 7.240537 BFGS: 72 09:36:31 -272.072611 7.030337 BFGS: 73 09:36:31 -272.909501 6.818685 BFGS: 74 09:36:31 -273.745353 6.629164 BFGS: 75 09:36:31 -274.577468 6.813399 BFGS: 76 09:36:31 -275.410201 6.978858 BFGS: 77 09:36:31 -276.238357 7.198116 BFGS: 78 09:36:32 -277.064698 7.375702 BFGS: 79 09:36:32 -277.882857 7.657185 BFGS: 80 09:36:32 -278.704010 7.780849 BFGS: 81 09:36:32 -279.501211 8.266247 BFGS: 82 09:36:32 -280.335613 7.470477 BFGS: 83 09:36:32 -281.151880 7.234487 BFGS: 84 09:36:32 -281.926803 7.889581 BFGS: 85 09:36:32 -282.723291 6.752649 BFGS: 86 09:36:32 -283.513861 6.438348 BFGS: 87 09:36:32 -284.288941 7.221213 BFGS: 88 09:36:33 -285.077556 11.351756 BFGS: 89 09:36:33 -285.927712 11.107403 BFGS: 90 09:36:33 -286.737714 11.296448 BFGS: 91 09:36:33 -287.564190 11.234451 BFGS: 92 09:36:33 -288.408009 11.298631 BFGS: 93 09:36:33 -289.275195 11.256382 BFGS: 94 09:36:33 -290.168021 11.315815 BFGS: 95 09:36:33 -291.088769 11.281480 BFGS: 96 09:36:33 -292.041059 11.346562 BFGS: 97 09:36:34 -293.027878 11.312737 BFGS: 98 09:36:34 -294.050118 11.395921 BFGS: 99 09:36:34 -295.113763 11.337300 BFGS: 100 09:36:34 -296.219585 11.455426 BFGS: 101 09:36:34 -297.375573 11.332402 BFGS: 102 09:36:34 -298.581361 11.645834 BFGS: 103 09:36:34 -299.725221 12.923403 BFGS: 104 09:36:34 -301.043226 12.642922 BFGS: 105 09:36:34 -302.416651 12.700850 BFGS: 106 09:36:35 -303.856405 12.582562 BFGS: 107 09:36:35 -305.364624 12.618966 BFGS: 108 09:36:35 -306.948188 12.589039 BFGS: 109 09:36:35 -308.614057 12.653801 BFGS: 110 09:36:35 -310.369034 12.693556 BFGS: 111 09:36:35 -312.225770 12.799107 BFGS: 112 09:36:35 -314.193611 12.898818 BFGS: 113 09:36:35 -316.288276 13.033640 BFGS: 114 09:36:35 -318.522667 13.163237 BFGS: 115 09:36:35 -320.914978 13.286517 BFGS: 116 09:36:36 -323.480661 13.346972 BFGS: 117 09:36:36 -326.232695 13.296592 BFGS: 118 09:36:36 -329.172311 13.004782 BFGS: 119 09:36:36 -332.327490 12.359035 BFGS: 120 09:36:36 -335.349365 11.966410 BFGS: 121 09:36:36 -337.719443 11.289702 BFGS: 122 09:36:36 -339.594766 10.724809 BFGS: 123 09:36:36 -341.260903 9.963585 BFGS: 124 09:36:36 -342.979416 9.677679 BFGS: 125 09:36:36 -344.684041 9.461109 BFGS: 126 09:36:36 -346.469567 9.225467 BFGS: 127 09:36:36 -348.272341 8.977038 BFGS: 128 09:36:36 -350.142234 8.953330 BFGS: 129 09:36:36 -352.058683 9.002734 BFGS: 130 09:36:36 -354.060115 9.133308 BFGS: 131 09:36:36 -356.118845 9.236253 BFGS: 132 09:36:37 -358.161622 9.333406 BFGS: 133 09:36:37 -360.185421 9.413510 BFGS: 134 09:36:37 -362.219672 9.781627 BFGS: 135 09:36:37 -364.240797 10.266840 BFGS: 136 09:36:37 -366.259376 10.723832 BFGS: 137 09:36:37 -368.287745 11.142095 BFGS: 138 09:36:37 -370.325992 11.502620 BFGS: 139 09:36:37 -372.364916 11.792801 BFGS: 140 09:36:37 -374.398014 12.003978 BFGS: 141 09:36:37 -376.399954 12.145759 BFGS: 142 09:36:37 -378.357700 12.226559 BFGS: 143 09:36:38 -380.261910 12.261711 BFGS: 144 09:36:38 -382.111499 12.262108 BFGS: 145 09:36:38 -383.919218 12.232080 BFGS: 146 09:36:38 -385.691580 12.192326 BFGS: 147 09:36:38 -387.448559 12.816089 BFGS: 148 09:36:38 -389.197406 14.142086 BFGS: 149 09:36:38 -390.937722 15.505389 BFGS: 150 09:36:38 -392.666797 16.890206 BFGS: 151 09:36:38 -394.382192 18.282130 BFGS: 152 09:36:38 -396.069859 19.660301 BFGS: 153 09:36:38 -397.717545 20.990520 BFGS: 154 09:36:38 -399.304976 22.245364 BFGS: 155 09:36:38 -400.819049 23.386220 BFGS: 156 09:36:38 -402.244137 24.385312 BFGS: 157 09:36:38 -403.582495 25.221685 BFGS: 158 09:36:38 -404.842809 25.887079 BFGS: 159 09:36:38 -406.053902 26.381700 BFGS: 160 09:36:39 -407.230972 26.743106 BFGS: 161 09:36:39 -408.398985 26.990174 BFGS: 162 09:36:39 -409.575846 27.153592 BFGS: 163 09:36:39 -410.764358 27.257203 BFGS: 164 09:36:39 -411.951278 27.305972 BFGS: 165 09:36:39 -413.140692 27.345991 BFGS: 166 09:36:39 -414.346736 27.365176 BFGS: 167 09:36:39 -415.570729 27.384626 BFGS: 168 09:36:39 -416.812823 27.409708 BFGS: 169 09:36:40 -418.109528 27.439136 BFGS: 170 09:36:40 -419.500949 27.428427 BFGS: 171 09:36:40 -421.040875 27.399129 BFGS: 172 09:36:40 -422.746689 27.343577 BFGS: 173 09:36:40 -424.607305 27.280682 BFGS: 174 09:36:40 -426.648375 27.204935 BFGS: 175 09:36:40 -428.865638 27.132010 BFGS: 176 09:36:41 -431.258385 27.055980 BFGS: 177 09:36:41 -433.798965 26.957851 BFGS: 178 09:36:41 -436.443345 26.822552 BFGS: 179 09:36:41 -439.131483 26.627082 BFGS: 180 09:36:41 -441.773061 26.366347 BFGS: 181 09:36:41 -444.265455 26.074587 BFGS: 182 09:36:41 -446.514018 25.843459 BFGS: 183 09:36:41 -448.624940 25.548354 BFGS: 184 09:36:42 -450.544226 25.358954 BFGS: 185 09:36:42 -452.508314 24.908962 BFGS: 186 09:36:42 -454.232258 24.853290 BFGS: 187 09:36:42 -456.110154 24.328939 BFGS: 188 09:36:42 -457.823639 24.141364 BFGS: 189 09:36:42 -459.569388 23.801304 BFGS: 190 09:36:42 -461.264619 23.640449 BFGS: 191 09:36:42 -462.957088 23.524872 BFGS: 192 09:36:43 -464.624852 23.422677 BFGS: 193 09:36:43 -466.284417 23.317814 BFGS: 194 09:36:43 -467.930874 23.229453 BFGS: 195 09:36:43 -469.574782 23.145038 BFGS: 196 09:36:43 -471.231793 23.023052 BFGS: 197 09:36:43 -472.935490 22.862525 BFGS: 198 09:36:43 -474.513466 22.794109 BFGS: 199 09:36:43 -476.141616 22.689407 BFGS: 200 09:36:44 -477.930040 22.616266 BFGS: 201 09:36:44 -479.847524 22.468139 BFGS: 202 09:36:44 -481.882797 22.341035 BFGS: 203 09:36:44 -484.020190 22.175605 BFGS: 204 09:36:44 -486.262130 22.013383 BFGS: 205 09:36:44 -488.621931 21.824650 BFGS: 206 09:36:44 -491.120593 21.622094 BFGS: 207 09:36:45 -493.783646 21.383315 BFGS: 208 09:36:45 -496.641478 21.109269 BFGS: 209 09:36:45 -499.720300 20.795892 BFGS: 210 09:36:45 -503.043102 20.434502 BFGS: 211 09:36:45 -506.634472 20.025401 BFGS: 212 09:36:45 -510.494294 19.576632 BFGS: 213 09:36:45 -514.608156 19.088433 BFGS: 214 09:36:45 -518.936318 19.575845 BFGS: 215 09:36:45 -523.390836 20.259848 BFGS: 216 09:36:45 -527.849033 20.854070 BFGS: 217 09:36:45 -532.139423 21.295662 BFGS: 218 09:36:45 -535.628552 21.308222 BFGS: 219 09:36:45 -539.360268 21.536629 BFGS: 220 09:36:45 -542.345817 21.381371 BFGS: 221 09:36:45 -545.403310 21.277557 BFGS: 222 09:36:46 -548.187495 20.982476 BFGS: 223 09:36:46 -551.025270 20.681355 BFGS: 224 09:36:46 -553.754288 20.231223 BFGS: 225 09:36:46 -556.585506 19.745276 BFGS: 226 09:36:46 -559.353430 19.113927 BFGS: 227 09:36:46 -562.276264 18.446346 BFGS: 228 09:36:46 -565.103686 19.018527 BFGS: 229 09:36:46 -568.180375 20.079439 BFGS: 230 09:36:46 -570.974245 21.827915 BFGS: 231 09:36:47 -574.171276 22.706350 BFGS: 232 09:36:47 -576.765006 24.658172 BFGS: 233 09:36:47 -579.729496 25.207266 BFGS: 234 09:36:47 -582.025930 26.698401 BFGS: 235 09:36:47 -584.369936 26.767114 BFGS: 236 09:36:47 -586.408864 27.234511 BFGS: 237 09:36:47 -588.140663 26.663107 BFGS: 238 09:36:48 -589.758888 26.282821 BFGS: 239 09:36:48 -591.214314 25.499001 BFGS: 240 09:36:48 -592.623227 24.874051 BFGS: 241 09:36:48 -593.959138 24.100828 BFGS: 242 09:36:48 -595.271766 23.406475 BFGS: 243 09:36:48 -596.544125 22.622266 BFGS: 244 09:36:48 -597.797289 21.842711 BFGS: 245 09:36:49 -599.023883 20.979565 BFGS: 246 09:36:49 -600.229787 20.105791 BFGS: 247 09:36:49 -601.424158 19.163874 BFGS: 248 09:36:49 -602.616684 18.218220 BFGS: 249 09:36:49 -603.813801 17.265403 BFGS: 250 09:36:49 -605.028859 16.323294 BFGS: 251 09:36:49 -606.269172 15.402969 BFGS: 252 09:36:50 -607.549347 14.652791 BFGS: 253 09:36:50 -608.885345 14.827646 BFGS: 254 09:36:50 -610.300606 15.198246 BFGS: 255 09:36:50 -611.825437 16.758621 BFGS: 256 09:36:50 -613.510964 18.369622 BFGS: 257 09:36:50 -615.251489 19.843023 BFGS: 258 09:36:51 -617.073936 21.093780 BFGS: 259 09:36:51 -619.043651 22.058463 BFGS: 260 09:36:51 -621.227692 22.636098 BFGS: 261 09:36:51 -623.765741 22.697864 BFGS: 262 09:36:51 -626.650579 22.170008 BFGS: 263 09:36:51 -628.975899 21.441391 BFGS: 264 09:36:51 -631.048706 21.090761 BFGS: 265 09:36:51 -633.023900 21.957273 BFGS: 266 09:36:51 -634.954492 22.645942 BFGS: 267 09:36:51 -636.861823 23.211676 BFGS: 268 09:36:51 -638.758052 23.676046 BFGS: 269 09:36:51 -640.636883 24.064861 BFGS: 270 09:36:52 -642.481562 24.369402 BFGS: 271 09:36:52 -644.279071 24.606783 BFGS: 272 09:36:52 -646.029931 24.772868 BFGS: 273 09:36:52 -647.741875 24.878352 BFGS: 274 09:36:52 -649.407258 24.918623 BFGS: 275 09:36:52 -651.032579 24.886703 BFGS: 276 09:36:52 -652.613297 24.769380 BFGS: 277 09:36:53 -654.155796 24.577629 BFGS: 278 09:36:53 -655.653751 24.295759 BFGS: 279 09:36:53 -657.113702 23.939920 BFGS: 280 09:36:53 -658.528875 23.494127 BFGS: 281 09:36:53 -659.907856 22.982457 BFGS: 282 09:36:53 -661.239809 22.361190 BFGS: 283 09:36:53 -662.541005 21.665182 BFGS: 284 09:36:53 -663.797828 20.887374 BFGS: 285 09:36:53 -665.023973 20.042737 BFGS: 286 09:36:53 -666.202268 19.135534 BFGS: 287 09:36:53 -667.353968 18.152129 BFGS: 288 09:36:53 -668.452468 17.083580 BFGS: 289 09:36:53 -669.535243 15.981596 BFGS: 290 09:36:53 -670.553728 14.788267 BFGS: 291 09:36:53 -671.531213 13.622439 BFGS: 292 09:36:53 -672.471859 12.334257 BFGS: 293 09:36:53 -673.274407 11.243444 BFGS: 294 09:36:53 -674.052784 10.050728 BFGS: 295 09:36:54 -674.727899 9.037611 BFGS: 296 09:36:54 -675.370242 8.194815 BFGS: 297 09:36:54 -675.949463 7.985278 BFGS: 298 09:36:54 -676.494056 7.809938 BFGS: 299 09:36:54 -676.997894 7.635864 BFGS: 300 09:36:54 -677.472985 7.482409 BFGS: 301 09:36:54 -677.920220 7.503950 BFGS: 302 09:36:54 -678.344077 7.614922 BFGS: 303 09:36:54 -678.748813 7.713806 BFGS: 304 09:36:54 -679.136035 7.753712 BFGS: 305 09:36:54 -679.511323 7.796821 BFGS: 306 09:36:54 -679.874501 7.788482 BFGS: 307 09:36:54 -680.231157 7.799499 BFGS: 308 09:36:54 -680.580063 7.768805 BFGS: 309 09:36:55 -680.925521 8.071101 BFGS: 310 09:36:55 -681.266980 8.383491 BFGS: 311 09:36:55 -681.606434 8.674078 BFGS: 312 09:36:55 -681.943069 8.959714 BFGS: 313 09:36:55 -682.278215 9.228634 BFGS: 314 09:36:55 -682.611597 9.492025 BFGS: 315 09:36:55 -682.943839 9.740794 BFGS: 316 09:36:55 -683.275647 9.983749 BFGS: 317 09:36:55 -683.606758 10.218316 BFGS: 318 09:36:55 -683.938568 10.445397 BFGS: 319 09:36:55 -684.271467 10.664358 BFGS: 320 09:36:55 -684.606372 10.876781 BFGS: 321 09:36:55 -684.944224 11.082283 BFGS: 322 09:36:55 -685.286301 11.283257 BFGS: 323 09:36:55 -685.634037 11.480900 BFGS: 324 09:36:55 -685.989356 11.675449 BFGS: 325 09:36:55 -686.354095 11.871128 BFGS: 326 09:36:55 -686.730813 12.069389 BFGS: 327 09:36:56 -687.122776 12.267786 BFGS: 328 09:36:56 -687.532841 12.482568 BFGS: 329 09:36:56 -687.965973 12.712481 BFGS: 330 09:36:56 -688.426125 12.965258 BFGS: 331 09:36:56 -688.916642 13.254122 BFGS: 332 09:36:56 -689.417657 13.577405 BFGS: 333 09:36:56 -689.926861 13.956738 BFGS: 334 09:36:56 -690.423347 14.372682 BFGS: 335 09:36:56 -690.882866 14.811356 BFGS: 336 09:36:57 -691.293582 15.152633 BFGS: 337 09:36:57 -691.672437 15.328858 BFGS: 338 09:36:57 -692.041000 15.293481 BFGS: 339 09:36:57 -692.432154 15.138310 BFGS: 340 09:36:57 -692.847395 14.814619 BFGS: 341 09:36:57 -693.330170 14.395722 BFGS: 342 09:36:57 -693.824358 13.659702 BFGS: 343 09:36:58 -694.341542 12.898651 BFGS: 344 09:36:58 -694.737301 12.131423 BFGS: 345 09:36:58 -695.178770 12.004052 BFGS: 346 09:36:58 -695.616140 11.716955 BFGS: 347 09:36:58 -696.120294 11.849881 BFGS: 348 09:36:59 -696.559143 11.148713 BFGS: 349 09:36:59 -697.180066 10.337900 BFGS: 350 09:36:59 -698.079713 8.518194 BFGS: 351 09:36:59 -698.975868 6.587173 BFGS: 352 09:36:59 -699.666820 6.688527 BFGS: 353 09:37:00 -700.133311 7.608433 BFGS: 354 09:37:00 -700.438260 8.731620 BFGS: 355 09:37:00 -700.576278 8.927779 BFGS: 356 09:37:00 -700.727683 8.557488 BFGS: 357 09:37:00 -700.870242 7.461839 BFGS: 358 09:37:01 -700.950901 6.806390 BFGS: 359 09:37:01 -700.996108 6.813398 BFGS: 360 09:37:01 -701.030814 6.563797 BFGS: 361 09:37:01 -701.078905 6.124343 BFGS: 362 09:37:01 -701.159526 5.405524 BFGS: 363 09:37:02 -701.293930 4.349740 BFGS: 364 09:37:02 -701.453869 4.276129 BFGS: 365 09:37:02 -701.602704 4.185974 BFGS: 366 09:37:02 -701.709721 3.549435 BFGS: 367 09:37:02 -701.803336 2.734587 BFGS: 368 09:37:03 -701.916043 2.245895 BFGS: 369 09:37:03 -702.061358 2.016016 BFGS: 370 09:37:03 -702.195651 1.769143 BFGS: 371 09:37:03 -702.272911 1.305785 BFGS: 372 09:37:03 -702.308573 1.120100 BFGS: 373 09:37:04 -702.321995 0.711626 BFGS: 374 09:37:04 -702.326288 0.407605 BFGS: 375 09:37:04 -702.328143 0.382195 BFGS: 376 09:37:04 -702.329133 0.409904 BFGS: 377 09:37:04 -702.329819 0.416734 BFGS: 378 09:37:04 -702.330301 0.389715 BFGS: 379 09:37:05 -702.330687 0.333950 BFGS: 380 09:37:05 -702.331012 0.325762 BFGS: 381 09:37:05 -702.331235 0.314685 BFGS: 382 09:37:05 -702.331342 0.298489 BFGS: 383 09:37:06 -702.331393 0.284307 BFGS: 384 09:37:06 -702.331422 0.274533 BFGS: 385 09:37:06 -702.331438 0.269747 BFGS: 386 09:37:06 -702.331511 0.257905 BFGS: 387 09:37:06 -702.331575 0.274079 BFGS: 388 09:37:07 -702.331757 0.301656 BFGS: 389 09:37:07 -702.332267 0.345301 BFGS: 390 09:37:07 -702.333470 0.401123 BFGS: 391 09:37:07 -702.336320 0.515415 BFGS: 392 09:37:07 -702.342046 0.619459 BFGS: 393 09:37:08 -702.350692 0.591376 BFGS: 394 09:37:08 -702.358098 0.440753 BFGS: 395 09:37:08 -702.361084 0.179209 BFGS: 396 09:37:08 -702.361566 0.037734 BFGS: 397 09:37:09 -702.361609 0.013246 BFGS: 398 09:37:09 -702.361617 0.003550 BFGS: 399 09:37:09 -702.361618 0.000508 BFGS: 400 09:37:09 -702.361618 0.000137 BFGS: 401 09:37:09 -702.361618 0.000039 BFGS: 402 09:37:10 -702.361618 0.000009 BFGS: 403 09:37:10 -702.361618 0.000003 BFGS: 404 09:37:10 -702.361618 0.000000 BFGS: 405 09:37:10 -702.361618 0.000000 BFGS: 406 09:37:10 -702.361618 0.000000 BFGS: 407 09:37:11 -702.361618 0.000000 Minimization converged after 407 steps. Maximum force component: 6.751139837869302e-09 eV/Angstrom Maximum stress component: 7.129303179063924e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.97924869 0.78416195 0.11356166] [0.97924869 0.21583805 0.61356166] [0.47924869 0.28416195 0.11356166] [0.47924869 0.71583805 0.61356166] [0.75164182 0.12796214 0.75834917] [0.75164182 0.87203786 0.25834917] [0.25164182 0.62796214 0.75834917] [0.25164182 0.37203786 0.25834917] [0.67997841 0.10144592 0.08664349] [0.67997841 0.89855408 0.58664349] [0.17997841 0.60144592 0.08664349] [0.17997841 0.39855408 0.58664349] [0.76886138 0.12126604 0.41072273] [0.76886138 0.87873396 0.91072273] [0.26886138 0.62126604 0.41072273] [0.26886138 0.37873396 0.91072273] [0.52953962 0.36909628 0.55792991] [0.52953962 0.63090372 0.05792991] [0.02953962 0.86909628 0.55792991] [0.02953962 0.13090372 0.05792991] [0.39559008 0.98022505 0.32232303] [0.39559008 0.01977495 0.82232303] [0.89559008 0.48022505 0.32232303] [0.89559008 0.51977495 0.82232303]] cellpar = Cell([[4.505220260007572, -5.031957774109971e-17, -1.3021705232693146], [3.9723506246813845e-17, 4.650753674593135, 3.8732629314538167e-17], [0.9342182478240997, 1.9720832151106424e-17, 3.8041817028593905]]) forces = [[ 1.02024931e-09 4.17640224e-10 -2.91681741e-09] [ 1.02024931e-09 -4.17640224e-10 -2.91681741e-09] [ 1.02024931e-09 4.17640224e-10 -2.91681741e-09] [ 1.02024931e-09 -4.17640224e-10 -2.91681741e-09] [-5.80637258e-10 -6.75113984e-09 1.77324030e-09] [-5.80637258e-10 6.75113984e-09 1.77324030e-09] [-5.80637258e-10 -6.75113984e-09 1.77324030e-09] [-5.80637258e-10 6.75113984e-09 1.77324030e-09] [ 4.25805332e-09 -2.02508480e-09 1.90609877e-09] [ 4.25805332e-09 2.02508480e-09 1.90609877e-09] [ 4.25805332e-09 -2.02508480e-09 1.90609877e-09] [ 4.25805332e-09 2.02508480e-09 1.90609877e-09] [ 5.29369616e-11 -5.10699375e-09 1.06003135e-09] [ 5.29369616e-11 5.10699375e-09 1.06003135e-09] [ 5.29369616e-11 -5.10699375e-09 1.06003135e-09] [ 5.29369616e-11 5.10699375e-09 1.06003135e-09] [-1.83848192e-09 -4.10382673e-09 1.31109714e-10] [-1.83848192e-09 4.10382673e-09 1.31109714e-10] [-1.83848192e-09 -4.10382673e-09 1.31109714e-10] [-1.83848192e-09 4.10382673e-09 1.31109714e-10] [-2.91213517e-09 -2.20093109e-09 -1.95365235e-09] [-2.91213517e-09 2.20093109e-09 -1.95365235e-09] [-2.91213517e-09 -2.20093109e-09 -1.95365235e-09] [-2.91213517e-09 2.20093109e-09 -1.95365235e-09]] stress = [-2.47461936e-10 4.91450487e-10 7.12930318e-10 -6.48499313e-28 1.57810672e-10 6.61414519e-27] energy per atom = -29.26506741229161 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1